REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zc4_1_F DATA FIRST_RESID 626 DATA SEQUENCE ALEQVSQQSP YPMPSVKDIS PGDLAEELRR NLVQPIVVGT GTKIKNSSAE DATA SEQUENCE EGKNLAPNQQ VLILSDKAEE VPDMYGWTKE TAETLAKWLN IELEFQGSGS DATA SEQUENCE TVQKQDVRAN TAIKDIKKIT LTLGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 626 A HA 0.000 nan 4.320 nan 0.000 0.244 626 A C 0.000 177.583 177.584 -0.002 0.000 1.274 626 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 626 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 627 L N -0.016 121.206 121.223 -0.002 0.000 3.291 627 L HA 0.293 4.633 4.340 0.000 0.000 0.307 627 L C 1.113 177.982 176.870 -0.001 0.000 1.303 627 L CA -0.223 54.616 54.840 -0.002 0.000 0.949 627 L CB 0.665 42.722 42.059 -0.003 0.000 1.375 627 L HN 0.333 nan 8.230 nan 0.000 0.596 628 E N 0.679 120.878 120.200 -0.001 0.000 2.150 628 E HA -0.205 4.145 4.350 0.000 0.000 0.193 628 E C 2.147 178.747 176.600 -0.000 0.000 0.985 628 E CA 0.946 57.346 56.400 -0.000 0.000 0.814 628 E CB 0.080 29.780 29.700 -0.000 0.000 0.752 628 E HN 0.473 nan 8.360 nan 0.000 0.466 629 Q N 0.485 120.285 119.800 -0.000 0.000 2.364 629 Q HA -0.073 4.267 4.340 0.000 0.000 0.209 629 Q C 0.336 176.336 176.000 0.000 0.000 0.977 629 Q CA 0.812 56.615 55.803 0.000 0.000 0.885 629 Q CB -0.080 28.658 28.738 0.000 0.000 0.941 629 Q HN 0.148 nan 8.270 nan 0.000 0.464 630 V N 3.403 123.317 119.914 0.000 0.000 2.218 630 V HA 0.072 4.192 4.120 0.000 0.000 0.261 630 V C 1.210 177.304 176.094 0.001 0.000 1.142 630 V CA 0.267 62.568 62.300 0.001 0.000 0.965 630 V CB 0.387 32.211 31.823 0.001 0.000 1.190 630 V HN 0.310 nan 8.190 nan 0.000 0.478 631 S N 1.371 117.071 115.700 0.001 0.000 2.489 631 S HA -0.024 4.446 4.470 0.000 0.000 0.228 631 S C 0.936 175.538 174.600 0.002 0.000 0.995 631 S CA 0.029 58.230 58.200 0.001 0.000 0.934 631 S CB -0.093 63.108 63.200 0.001 0.000 0.771 631 S HN 0.626 nan 8.310 nan 0.000 0.522 632 Q N 2.231 122.033 119.800 0.003 0.000 2.337 632 Q HA 0.215 4.555 4.340 0.000 0.000 0.270 632 Q C -0.522 175.482 176.000 0.006 0.000 1.002 632 Q CA 0.640 56.446 55.803 0.005 0.000 0.888 632 Q CB 0.384 29.125 28.738 0.005 0.000 1.222 632 Q HN 0.466 nan 8.270 nan 0.000 0.400 633 Q N 1.770 121.576 119.800 0.009 0.000 2.307 633 Q HA 0.412 4.752 4.340 0.000 0.000 0.262 633 Q C -0.716 175.296 176.000 0.020 0.000 0.961 633 Q CA -0.605 55.206 55.803 0.013 0.000 0.882 633 Q CB 1.742 30.488 28.738 0.014 0.000 1.264 633 Q HN 0.642 nan 8.270 nan 0.000 0.446 634 S N 4.027 119.740 115.700 0.023 0.000 2.562 634 S HA 0.218 4.688 4.470 0.000 0.000 0.281 634 S C -1.812 172.822 174.600 0.057 0.000 1.333 634 S CA -0.906 57.315 58.200 0.034 0.000 1.052 634 S CB 0.042 63.261 63.200 0.031 0.000 0.884 634 S HN 0.453 nan 8.310 nan 0.000 0.506 635 P HA 0.244 nan 4.420 nan 0.000 0.274 635 P C -1.270 176.125 177.300 0.158 0.000 1.237 635 P CA -0.268 62.878 63.100 0.077 0.000 0.793 635 P CB 0.306 32.032 31.700 0.043 0.000 0.977 636 Y N 2.205 122.503 120.300 -0.003 0.000 2.298 636 Y HA 0.344 4.894 4.550 0.000 0.000 0.322 636 Y C -2.903 172.995 175.900 -0.003 0.000 1.138 636 Y CA -2.501 55.597 58.100 -0.003 0.000 1.127 636 Y CB 1.811 40.269 38.460 -0.003 0.000 1.178 636 Y HN 0.234 nan 8.280 nan 0.000 0.428 637 P HA 0.200 nan 4.420 nan 0.000 0.285 637 P C -0.409 176.457 177.300 -0.724 0.000 1.259 637 P CA -0.460 62.355 63.100 -0.476 0.000 0.794 637 P CB 1.211 32.745 31.700 -0.278 0.000 0.940 638 M N 6.060 125.428 119.600 -0.387 0.000 2.356 638 M HA 0.198 4.678 4.480 0.000 0.000 0.348 638 M C -2.378 173.806 176.300 -0.194 0.000 1.595 638 M CA -1.409 53.742 55.300 -0.249 0.000 1.095 638 M CB -0.578 31.958 32.600 -0.106 0.000 1.963 638 M HN 0.175 nan 8.290 nan 0.000 0.459 639 P HA 0.102 nan 4.420 nan 0.000 0.274 639 P C -0.857 176.412 177.300 -0.052 0.000 1.260 639 P CA -0.458 62.592 63.100 -0.082 0.000 0.793 639 P CB 0.454 32.142 31.700 -0.020 0.000 1.048 640 S N -0.385 115.292 115.700 -0.038 0.000 2.573 640 S HA 0.093 4.563 4.470 0.000 0.000 0.277 640 S C 0.759 175.344 174.600 -0.025 0.000 1.346 640 S CA -0.401 57.780 58.200 -0.031 0.000 1.034 640 S CB -0.366 62.819 63.200 -0.025 0.000 0.879 640 S HN 0.295 nan 8.310 nan 0.000 0.528 641 V N 1.093 120.989 119.914 -0.029 0.000 3.043 641 V HA 0.525 4.645 4.120 0.000 0.000 0.357 641 V C -0.118 175.956 176.094 -0.032 0.000 1.372 641 V CA -0.384 61.897 62.300 -0.031 0.000 1.214 641 V CB -0.975 30.823 31.823 -0.041 0.000 1.224 641 V HN 0.630 nan 8.190 nan 0.000 0.507 642 K N 0.596 120.980 120.400 -0.026 0.000 2.316 642 K HA 0.554 4.874 4.320 0.000 0.000 0.251 642 K C -0.578 176.011 176.600 -0.018 0.000 0.934 642 K CA -0.658 55.614 56.287 -0.025 0.000 0.802 642 K CB 1.536 34.021 32.500 -0.025 0.000 1.171 642 K HN 0.127 nan 8.250 nan 0.000 0.426 643 D N 1.057 121.446 120.400 -0.017 0.000 2.800 643 D HA -0.206 4.434 4.640 0.000 0.000 0.232 643 D C -0.708 175.587 176.300 -0.009 0.000 1.137 643 D CA 1.053 55.046 54.000 -0.012 0.000 0.718 643 D CB -1.073 39.721 40.800 -0.010 0.000 1.084 643 D HN 0.508 nan 8.370 nan 0.000 0.432 644 I N -0.031 120.533 120.570 -0.010 0.000 2.649 644 I HA 0.194 4.364 4.170 0.000 0.000 0.289 644 I C -0.123 175.990 176.117 -0.007 0.000 1.222 644 I CA -0.533 60.763 61.300 -0.006 0.000 1.046 644 I CB 1.527 39.525 38.000 -0.003 0.000 1.272 644 I HN 0.006 nan 8.210 nan 0.000 0.425 645 S N 6.507 122.205 115.700 -0.003 0.000 2.568 645 S HA 0.295 4.765 4.470 0.000 0.000 0.282 645 S C -1.972 172.628 174.600 0.000 0.000 1.338 645 S CA -0.645 57.554 58.200 -0.002 0.000 1.045 645 S CB 0.869 64.070 63.200 0.002 0.000 0.873 645 S HN 0.540 nan 8.310 nan 0.000 0.516 646 P HA -0.026 nan 4.420 nan 0.000 0.217 646 P C 1.708 179.015 177.300 0.012 0.000 1.148 646 P CA 1.636 64.738 63.100 0.004 0.000 0.828 646 P CB -0.443 31.261 31.700 0.006 0.000 0.783 647 G N 0.147 108.954 108.800 0.013 0.000 2.511 647 G HA2 -0.270 3.691 3.960 0.000 0.000 0.216 647 G HA3 -0.270 3.691 3.960 0.000 0.000 0.216 647 G C 1.357 176.265 174.900 0.014 0.000 1.218 647 G CA 1.075 46.184 45.100 0.015 0.000 0.788 647 G HN 0.164 nan 8.290 nan 0.000 0.560 648 D N 0.053 120.460 120.400 0.011 0.000 2.123 648 D HA -0.109 4.531 4.640 0.000 0.000 0.196 648 D C 2.436 178.746 176.300 0.017 0.000 0.992 648 D CA 0.828 54.836 54.000 0.012 0.000 0.833 648 D CB -0.289 40.516 40.800 0.010 0.000 0.954 648 D HN 0.217 nan 8.370 nan 0.000 0.455 649 L N 0.963 122.196 121.223 0.017 0.000 2.046 649 L HA -0.087 4.253 4.340 0.000 0.000 0.208 649 L C 2.170 179.058 176.870 0.030 0.000 1.077 649 L CA 1.880 56.734 54.840 0.024 0.000 0.747 649 L CB -0.803 41.266 42.059 0.017 0.000 0.896 649 L HN -0.036 nan 8.230 nan 0.000 0.432 650 A N -0.784 122.050 122.820 0.023 0.000 1.883 650 A HA -0.292 4.028 4.320 0.000 0.000 0.217 650 A C 2.329 179.924 177.584 0.018 0.000 1.186 650 A CA 1.919 53.969 52.037 0.021 0.000 0.624 650 A CB -0.838 18.174 19.000 0.019 0.000 0.822 650 A HN 0.629 nan 8.150 nan 0.000 0.444 651 E N -0.582 119.628 120.200 0.016 0.000 2.058 651 E HA -0.297 4.053 4.350 0.000 0.000 0.194 651 E C 2.026 178.632 176.600 0.010 0.000 0.997 651 E CA 1.674 58.080 56.400 0.011 0.000 0.801 651 E CB -0.142 29.564 29.700 0.011 0.000 0.746 651 E HN 0.595 nan 8.360 nan 0.000 0.450 652 E N 0.554 120.767 120.200 0.022 0.000 2.110 652 E HA -0.166 4.184 4.350 0.000 0.000 0.193 652 E C 2.099 178.720 176.600 0.036 0.000 0.988 652 E CA 1.121 57.541 56.400 0.034 0.000 0.804 652 E CB -0.282 29.451 29.700 0.055 0.000 0.745 652 E HN 0.344 nan 8.360 nan 0.000 0.458 653 L N -0.088 121.162 121.223 0.045 0.000 2.056 653 L HA -0.076 4.264 4.340 0.000 0.000 0.207 653 L C 2.638 179.480 176.870 -0.047 0.000 1.078 653 L CA 1.209 56.071 54.840 0.037 0.000 0.749 653 L CB -0.331 41.769 42.059 0.068 0.000 0.901 653 L HN 0.073 nan 8.230 nan 0.000 0.433 654 R N -0.192 120.291 120.500 -0.029 0.000 2.193 654 R HA -0.106 4.234 4.340 0.000 0.000 0.229 654 R C 2.202 178.464 176.300 -0.065 0.000 1.110 654 R CA 0.763 56.839 56.100 -0.041 0.000 0.988 654 R CB -0.230 30.059 30.300 -0.017 0.000 0.871 654 R HN 0.365 nan 8.270 nan 0.000 0.458 655 R N 0.241 120.699 120.500 -0.069 0.000 2.235 655 R HA 0.030 4.370 4.340 0.000 0.000 0.213 655 R C 0.748 176.958 176.300 -0.149 0.000 1.059 655 R CA 0.643 56.695 56.100 -0.080 0.000 0.997 655 R CB 0.133 30.403 30.300 -0.051 0.000 0.884 655 R HN 0.257 nan 8.270 nan 0.000 0.462 656 N N 0.240 118.789 118.700 -0.253 0.000 2.235 656 N HA 0.117 4.858 4.740 0.000 0.000 0.231 656 N C -0.054 175.242 175.510 -0.356 0.000 1.177 656 N CA 0.095 52.872 53.050 -0.455 0.000 0.874 656 N CB 1.081 38.891 38.487 -1.129 0.000 1.097 656 N HN 0.024 nan 8.380 nan 0.000 0.518 657 L N -0.828 120.279 121.223 -0.194 0.000 4.613 657 L HA -0.197 4.143 4.340 0.000 0.000 0.409 657 L C -0.144 176.674 176.870 -0.086 0.000 1.100 657 L CA 0.121 54.891 54.840 -0.116 0.000 1.029 657 L CB -1.810 40.190 42.059 -0.098 0.000 2.137 657 L HN -0.099 nan 8.230 nan 0.000 0.713 658 V N 0.155 120.015 119.914 -0.091 0.000 2.953 658 V HA 0.164 4.284 4.120 0.000 0.000 0.304 658 V C 0.871 176.954 176.094 -0.017 0.000 1.073 658 V CA 0.075 62.361 62.300 -0.023 0.000 1.064 658 V CB 1.584 33.428 31.823 0.035 0.000 1.047 658 V HN 0.197 nan 8.190 nan 0.000 0.478 659 Q N 4.123 123.917 119.800 -0.010 0.000 2.571 659 Q HA 0.306 4.646 4.340 0.000 0.000 0.243 659 Q C -2.532 173.452 176.000 -0.027 0.000 1.055 659 Q CA -1.697 54.097 55.803 -0.014 0.000 0.815 659 Q CB 1.502 30.232 28.738 -0.013 0.000 1.151 659 Q HN 0.517 nan 8.270 nan 0.000 0.519 660 P HA 0.148 nan 4.420 nan 0.000 0.276 660 P C -0.514 176.765 177.300 -0.035 0.000 1.230 660 P CA 0.023 63.112 63.100 -0.018 0.000 0.776 660 P CB 1.053 32.756 31.700 0.006 0.000 0.888 661 I N 3.460 123.983 120.570 -0.078 0.000 2.428 661 I HA 0.169 4.339 4.170 0.000 0.000 0.279 661 I C 0.156 176.260 176.117 -0.022 0.000 1.040 661 I CA -1.000 60.245 61.300 -0.093 0.000 1.171 661 I CB 1.434 39.225 38.000 -0.348 0.000 1.312 661 I HN -0.004 nan 8.210 nan 0.000 0.470 662 V N 7.047 126.981 119.914 0.034 0.000 2.555 662 V HA 0.186 4.306 4.120 0.000 0.000 0.286 662 V C 0.294 176.450 176.094 0.103 0.000 1.044 662 V CA -0.359 61.975 62.300 0.057 0.000 1.026 662 V CB 1.428 33.280 31.823 0.049 0.000 0.981 662 V HN 0.354 nan 8.190 nan 0.000 0.480 663 V N 4.844 124.827 119.914 0.116 0.000 2.417 663 V HA 0.923 5.043 4.120 0.000 0.000 0.291 663 V C 0.613 176.774 176.094 0.112 0.000 1.024 663 V CA 0.526 62.922 62.300 0.160 0.000 0.861 663 V CB 0.622 32.581 31.823 0.227 0.000 0.985 663 V HN 1.356 nan 8.190 nan 0.000 0.436 664 G N 4.368 113.230 108.800 0.103 0.000 2.660 664 G HA2 -0.062 3.899 3.960 0.000 0.000 0.247 664 G HA3 -0.062 3.899 3.960 0.000 0.000 0.247 664 G C 0.138 175.070 174.900 0.053 0.000 1.328 664 G CA 0.024 45.167 45.100 0.072 0.000 0.884 664 G HN 1.449 nan 8.290 nan 0.000 0.531 665 T N -2.120 112.457 114.554 0.039 0.000 3.288 665 T HA 0.618 4.968 4.350 0.000 0.000 0.293 665 T C 0.929 175.641 174.700 0.020 0.000 1.008 665 T CA 1.077 63.194 62.100 0.030 0.000 0.929 665 T CB 0.641 69.526 68.868 0.028 0.000 1.152 665 T HN 1.929 nan 8.240 nan 0.000 0.517 666 G N 1.139 109.949 108.800 0.017 0.000 2.420 666 G HA2 0.414 4.374 3.960 0.000 0.000 0.284 666 G HA3 0.414 4.374 3.960 0.000 0.000 0.284 666 G C 1.071 175.972 174.900 0.003 0.000 1.177 666 G CA -0.011 45.093 45.100 0.007 0.000 0.841 666 G HN 0.296 nan 8.290 nan 0.000 0.527 667 T N -0.750 113.804 114.554 -0.000 0.000 2.915 667 T HA 0.059 4.409 4.350 0.000 0.000 0.269 667 T C 0.937 175.633 174.700 -0.007 0.000 1.071 667 T CA 0.882 62.981 62.100 -0.002 0.000 1.132 667 T CB -0.029 68.838 68.868 -0.002 0.000 0.878 667 T HN 0.406 nan 8.240 nan 0.000 0.479 668 K N 0.157 120.549 120.400 -0.014 0.000 2.295 668 K HA 0.678 4.998 4.320 0.000 0.000 0.239 668 K C -0.807 175.774 176.600 -0.033 0.000 0.991 668 K CA -0.971 55.303 56.287 -0.022 0.000 0.845 668 K CB 1.962 34.447 32.500 -0.025 0.000 1.197 668 K HN 0.113 nan 8.250 nan 0.000 0.441 669 I N 1.736 122.280 120.570 -0.044 0.000 2.353 669 I HA 0.156 4.326 4.170 0.000 0.000 0.293 669 I C 1.070 177.132 176.117 -0.092 0.000 0.992 669 I CA -0.078 61.182 61.300 -0.066 0.000 1.268 669 I CB 1.283 39.246 38.000 -0.063 0.000 1.387 669 I HN 0.617 nan 8.210 nan 0.000 0.478 670 K N 4.230 124.551 120.400 -0.132 0.000 2.367 670 K HA 0.209 4.530 4.320 0.000 0.000 0.195 670 K C 0.232 176.678 176.600 -0.257 0.000 1.060 670 K CA 0.252 56.442 56.287 -0.162 0.000 1.022 670 K CB 0.571 32.984 32.500 -0.146 0.000 0.894 670 K HN 0.729 nan 8.250 nan 0.000 0.540 671 N N -0.649 117.848 118.700 -0.338 0.000 3.322 671 N HA 0.009 4.749 4.740 0.000 0.000 0.233 671 N C -2.112 173.140 175.510 -0.430 0.000 1.399 671 N CA -0.227 52.539 53.050 -0.474 0.000 0.894 671 N CB 1.884 39.846 38.487 -0.876 0.000 1.440 671 N HN -0.022 nan 8.380 nan 0.000 0.503 672 S N -0.653 114.884 115.700 -0.272 0.000 2.632 672 S HA 0.405 4.875 4.470 0.000 0.000 0.289 672 S C 0.996 175.724 174.600 0.213 0.000 1.115 672 S CA 0.081 58.257 58.200 -0.040 0.000 0.889 672 S CB 1.359 64.551 63.200 -0.013 0.000 1.116 672 S HN 0.631 nan 8.310 nan 0.000 0.486 673 S N 1.762 117.649 115.700 0.312 0.000 2.436 673 S HA 0.342 4.812 4.470 0.000 0.000 0.228 673 S C 0.605 175.293 174.600 0.147 0.000 1.014 673 S CA 0.486 58.862 58.200 0.294 0.000 0.950 673 S CB -0.325 62.960 63.200 0.141 0.000 0.784 673 S HN 1.133 nan 8.310 nan 0.000 0.504 674 A N 1.712 124.587 122.820 0.092 0.000 2.365 674 A HA 0.623 4.944 4.320 0.000 0.000 0.318 674 A C -0.254 177.347 177.584 0.027 0.000 1.091 674 A CA -1.009 51.057 52.037 0.047 0.000 0.763 674 A CB 0.990 20.005 19.000 0.025 0.000 1.248 674 A HN 0.614 nan 8.150 nan 0.000 0.442 675 E N 1.796 122.005 120.200 0.016 0.000 2.343 675 E HA 0.251 4.601 4.350 0.000 0.000 0.269 675 E C -0.152 176.435 176.600 -0.021 0.000 1.047 675 E CA -0.654 55.746 56.400 -0.001 0.000 0.874 675 E CB 0.925 30.627 29.700 0.003 0.000 1.033 675 E HN 0.669 nan 8.360 nan 0.000 0.409 676 E N 1.105 121.288 120.200 -0.029 0.000 2.498 676 E HA 0.015 4.366 4.350 0.000 0.000 0.252 676 E C 0.539 177.108 176.600 -0.052 0.000 1.025 676 E CA 1.041 57.414 56.400 -0.045 0.000 0.938 676 E CB -0.296 29.379 29.700 -0.040 0.000 0.947 676 E HN 0.839 nan 8.360 nan 0.000 0.478 677 G N 4.342 113.096 108.800 -0.077 0.000 2.278 677 G HA2 -0.283 3.677 3.960 0.000 0.000 0.210 677 G HA3 -0.283 3.677 3.960 0.000 0.000 0.210 677 G C 0.295 175.146 174.900 -0.081 0.000 1.000 677 G CA 0.092 45.143 45.100 -0.081 0.000 0.635 677 G HN 0.611 nan 8.290 nan 0.000 0.495 678 K N 1.195 121.557 120.400 -0.064 0.000 2.436 678 K HA 0.215 4.535 4.320 0.000 0.000 0.275 678 K C 0.355 176.919 176.600 -0.061 0.000 0.999 678 K CA 0.023 56.282 56.287 -0.047 0.000 0.980 678 K CB 0.122 32.607 32.500 -0.025 0.000 0.919 678 K HN 0.271 nan 8.250 nan 0.000 0.484 679 N N 3.405 122.084 118.700 -0.035 0.000 2.497 679 N HA 0.093 4.833 4.740 0.000 0.000 0.268 679 N C -1.208 174.311 175.510 0.014 0.000 1.171 679 N CA -0.093 52.947 53.050 -0.017 0.000 0.948 679 N CB 0.338 38.826 38.487 0.002 0.000 1.069 679 N HN 0.385 nan 8.380 nan 0.000 0.460 680 L N 2.726 123.986 121.223 0.061 0.000 2.305 680 L HA 0.593 4.933 4.340 0.000 0.000 0.284 680 L C 0.403 177.349 176.870 0.126 0.000 1.013 680 L CA -1.074 53.832 54.840 0.110 0.000 0.819 680 L CB 1.443 43.618 42.059 0.194 0.000 1.227 680 L HN 0.559 nan 8.230 nan 0.000 0.417 681 A N 5.065 127.926 122.820 0.068 0.000 2.332 681 A HA 0.587 4.907 4.320 0.000 0.000 0.258 681 A C -2.302 175.304 177.584 0.036 0.000 1.087 681 A CA -1.269 50.796 52.037 0.048 0.000 0.802 681 A CB -0.296 18.719 19.000 0.025 0.000 1.042 681 A HN 0.458 nan 8.150 nan 0.000 0.489 682 P HA -0.009 nan 4.420 nan 0.000 0.261 682 P C -0.027 177.271 177.300 -0.004 0.000 1.173 682 P CA 0.712 63.809 63.100 -0.004 0.000 0.760 682 P CB 0.133 31.829 31.700 -0.007 0.000 0.783 683 N N -0.836 117.857 118.700 -0.012 0.000 2.900 683 N HA -0.231 4.509 4.740 0.000 0.000 0.240 683 N C 0.290 175.796 175.510 -0.005 0.000 0.953 683 N CA 0.868 53.913 53.050 -0.009 0.000 0.950 683 N CB -1.217 37.267 38.487 -0.005 0.000 1.102 683 N HN 0.634 nan 8.380 nan 0.000 0.593 684 Q N 1.311 121.112 119.800 0.001 0.000 2.330 684 Q HA 0.027 4.367 4.340 0.000 0.000 0.279 684 Q C -0.198 175.793 176.000 -0.015 0.000 1.024 684 Q CA 0.483 56.285 55.803 -0.002 0.000 0.900 684 Q CB 0.490 29.236 28.738 0.013 0.000 1.221 684 Q HN 0.203 nan 8.270 nan 0.000 0.396 685 Q N 2.198 121.974 119.800 -0.039 0.000 2.288 685 Q HA 0.271 4.612 4.340 0.000 0.000 0.258 685 Q C -1.107 174.846 176.000 -0.079 0.000 0.957 685 Q CA -0.258 55.496 55.803 -0.081 0.000 0.919 685 Q CB 1.329 29.988 28.738 -0.132 0.000 1.185 685 Q HN 0.377 nan 8.270 nan 0.000 0.408 686 V N 5.118 124.989 119.914 -0.071 0.000 2.357 686 V HA 0.219 4.339 4.120 0.000 0.000 0.281 686 V C -0.040 176.029 176.094 -0.043 0.000 1.015 686 V CA -0.560 61.721 62.300 -0.032 0.000 0.827 686 V CB 1.000 32.831 31.823 0.013 0.000 1.018 686 V HN 0.731 nan 8.190 nan 0.000 0.432 687 L N 5.679 126.879 121.223 -0.038 0.000 2.490 687 L HA 0.331 4.671 4.340 0.000 0.000 0.274 687 L C -0.429 176.529 176.870 0.146 0.000 1.201 687 L CA 0.510 55.363 54.840 0.022 0.000 0.869 687 L CB 0.611 42.715 42.059 0.075 0.000 1.123 687 L HN 0.519 nan 8.230 nan 0.000 0.484 688 I N 5.100 125.729 120.570 0.098 0.000 2.468 688 I HA 0.217 4.387 4.170 0.000 0.000 0.284 688 I C -0.683 175.460 176.117 0.043 0.000 1.038 688 I CA -0.490 60.836 61.300 0.044 0.000 1.083 688 I CB 1.900 39.909 38.000 0.014 0.000 1.223 688 I HN 0.348 nan 8.210 nan 0.000 0.443 689 L N 7.185 128.370 121.223 -0.063 0.000 2.260 689 L HA 0.488 4.828 4.340 0.000 0.000 0.289 689 L C 0.635 177.452 176.870 -0.088 0.000 1.057 689 L CA 0.367 55.169 54.840 -0.064 0.000 0.811 689 L CB 1.135 43.040 42.059 -0.256 0.000 1.184 689 L HN 0.736 nan 8.230 nan 0.000 0.429 690 S N 2.242 117.930 115.700 -0.019 0.000 2.655 690 S HA 0.216 4.686 4.470 0.000 0.000 0.265 690 S C 0.669 175.252 174.600 -0.028 0.000 1.240 690 S CA -0.016 58.170 58.200 -0.023 0.000 0.986 690 S CB 0.837 64.040 63.200 0.005 0.000 0.985 690 S HN 0.764 nan 8.310 nan 0.000 0.562 691 D N -0.924 119.460 120.400 -0.027 0.000 2.336 691 D HA 0.063 4.703 4.640 0.000 0.000 0.229 691 D C 0.107 176.403 176.300 -0.006 0.000 1.061 691 D CA 0.208 54.193 54.000 -0.025 0.000 0.875 691 D CB -0.201 40.582 40.800 -0.028 0.000 0.904 691 D HN 0.556 nan 8.370 nan 0.000 0.525 692 K N 0.407 120.811 120.400 0.006 0.000 2.895 692 K HA 0.489 4.810 4.320 0.000 0.000 0.191 692 K C -1.446 175.171 176.600 0.029 0.000 1.117 692 K CA -0.344 55.952 56.287 0.016 0.000 0.988 692 K CB 1.099 33.607 32.500 0.013 0.000 1.181 692 K HN 0.000 nan 8.250 nan 0.000 0.598 693 A N 3.060 125.903 122.820 0.039 0.000 2.923 693 A HA 0.263 4.583 4.320 0.000 0.000 0.343 693 A C -0.045 177.573 177.584 0.057 0.000 1.199 693 A CA -0.517 51.555 52.037 0.059 0.000 0.878 693 A CB 0.155 19.206 19.000 0.085 0.000 1.104 693 A HN 0.726 nan 8.150 nan 0.000 0.483 694 E N 0.811 121.038 120.200 0.044 0.000 2.465 694 E HA 0.048 4.398 4.350 0.000 0.000 0.191 694 E C -0.291 176.331 176.600 0.037 0.000 1.053 694 E CA 0.422 56.844 56.400 0.037 0.000 0.869 694 E CB 0.381 30.097 29.700 0.027 0.000 0.977 694 E HN 0.773 nan 8.360 nan 0.000 0.483 695 E N 0.597 120.824 120.200 0.045 0.000 2.293 695 E HA 0.299 4.649 4.350 0.000 0.000 0.270 695 E C -0.839 175.790 176.600 0.047 0.000 0.879 695 E CA -0.827 55.596 56.400 0.039 0.000 0.756 695 E CB 2.805 32.526 29.700 0.035 0.000 1.208 695 E HN -0.159 nan 8.360 nan 0.000 0.428 696 V N 3.963 123.894 119.914 0.028 0.000 2.529 696 V HA 0.107 4.228 4.120 0.000 0.000 0.292 696 V C -1.791 174.312 176.094 0.015 0.000 1.028 696 V CA -0.837 61.472 62.300 0.016 0.000 1.074 696 V CB -0.108 31.707 31.823 -0.014 0.000 0.958 696 V HN 0.563 nan 8.190 nan 0.000 0.481 697 P HA 0.204 nan 4.420 nan 0.000 0.278 697 P C -0.797 176.456 177.300 -0.079 0.000 1.258 697 P CA -0.618 62.506 63.100 0.041 0.000 0.811 697 P CB 0.826 32.639 31.700 0.189 0.000 1.063 698 D N 1.297 121.674 120.400 -0.038 0.000 2.343 698 D HA 0.117 4.757 4.640 0.000 0.000 0.255 698 D C 0.454 176.584 176.300 -0.284 0.000 1.187 698 D CA 0.168 54.107 54.000 -0.101 0.000 0.875 698 D CB 0.384 41.182 40.800 -0.002 0.000 1.136 698 D HN 0.212 nan 8.370 nan 0.000 0.469 699 M N 3.429 122.679 119.600 -0.584 0.000 2.356 699 M HA 0.058 4.538 4.480 0.000 0.000 0.262 699 M C -0.063 175.810 176.300 -0.712 0.000 1.097 699 M CA -0.596 53.864 55.300 -1.401 0.000 0.991 699 M CB 0.290 32.033 32.600 -1.427 0.000 1.450 699 M HN 0.354 nan 8.290 nan 0.000 0.495 700 Y N 1.476 121.586 120.300 -0.316 0.000 2.745 700 Y HA 0.203 4.754 4.550 0.000 0.000 0.335 700 Y C 1.182 177.119 175.900 0.061 0.000 1.212 700 Y CA 1.698 59.739 58.100 -0.098 0.000 1.535 700 Y CB 0.210 38.643 38.460 -0.046 0.000 1.220 700 Y HN 0.507 nan 8.280 nan 0.000 0.531 701 G N 3.230 111.977 108.800 -0.089 0.000 2.238 701 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 701 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 701 G C -0.303 174.754 174.900 0.261 0.000 0.996 701 G CA -0.310 44.857 45.100 0.111 0.000 0.632 701 G HN 0.570 nan 8.290 nan 0.000 0.503 702 W N 2.820 124.103 121.300 -0.029 0.000 2.209 702 W HA 0.489 5.149 4.660 0.000 0.000 0.344 702 W C 1.402 177.902 176.519 -0.033 0.000 1.285 702 W CA 0.353 57.690 57.345 -0.014 0.000 1.267 702 W CB -0.242 29.220 29.460 0.003 0.000 1.167 702 W HN 0.432 nan 8.180 nan 0.000 0.574 703 T N -0.649 114.002 114.554 0.162 0.000 2.868 703 T HA 0.145 4.495 4.350 0.000 0.000 0.292 703 T C 1.249 176.001 174.700 0.088 0.000 1.028 703 T CA -0.642 61.500 62.100 0.070 0.000 1.059 703 T CB 1.331 70.203 68.868 0.006 0.000 0.991 703 T HN 0.520 nan 8.240 nan 0.000 0.531 704 K N 0.533 120.936 120.400 0.005 0.000 2.052 704 K HA -0.265 4.055 4.320 0.000 0.000 0.215 704 K C 2.224 178.798 176.600 -0.044 0.000 1.053 704 K CA 2.128 58.368 56.287 -0.078 0.000 0.934 704 K CB -0.206 32.115 32.500 -0.298 0.000 0.717 704 K HN 0.867 nan 8.250 nan 0.000 0.450 705 E N -0.491 119.670 120.200 -0.065 0.000 2.085 705 E HA -0.173 4.177 4.350 0.000 0.000 0.194 705 E C 1.704 178.280 176.600 -0.040 0.000 0.994 705 E CA 1.791 58.154 56.400 -0.062 0.000 0.801 705 E CB 0.022 29.680 29.700 -0.070 0.000 0.743 705 E HN 0.364 nan 8.360 nan 0.000 0.453 706 T N 0.870 115.411 114.554 -0.021 0.000 2.684 706 T HA -0.165 4.186 4.350 0.000 0.000 0.267 706 T C 1.895 176.634 174.700 0.065 0.000 1.036 706 T CA 1.483 63.537 62.100 -0.077 0.000 1.148 706 T CB -0.373 68.395 68.868 -0.166 0.000 0.863 706 T HN 0.334 nan 8.240 nan 0.000 0.436 707 A N 1.641 124.650 122.820 0.316 0.000 1.865 707 A HA -0.207 4.114 4.320 0.000 0.000 0.217 707 A C 2.205 179.906 177.584 0.194 0.000 1.191 707 A CA 2.047 54.330 52.037 0.410 0.000 0.623 707 A CB -0.801 18.427 19.000 0.380 0.000 0.826 707 A HN 0.578 nan 8.150 nan 0.000 0.444 708 E N -0.905 119.382 120.200 0.144 0.000 2.070 708 E HA -0.172 4.178 4.350 0.000 0.000 0.197 708 E C 2.150 178.691 176.600 -0.099 0.000 1.004 708 E CA 1.919 58.358 56.400 0.065 0.000 0.805 708 E CB -0.367 29.354 29.700 0.033 0.000 0.744 708 E HN 0.674 nan 8.360 nan 0.000 0.451 709 T N 1.311 115.744 114.554 -0.202 0.000 2.720 709 T HA -0.181 4.169 4.350 0.000 0.000 0.268 709 T C 1.855 176.042 174.700 -0.855 0.000 1.037 709 T CA 1.072 62.886 62.100 -0.477 0.000 1.144 709 T CB -0.234 68.358 68.868 -0.461 0.000 0.864 709 T HN 0.064 nan 8.240 nan 0.000 0.444 710 L N 1.253 122.155 121.223 -0.535 0.000 2.056 710 L HA 0.166 4.506 4.340 0.000 0.000 0.207 710 L C 2.667 179.434 176.870 -0.172 0.000 1.078 710 L CA 1.633 56.242 54.840 -0.385 0.000 0.749 710 L CB -0.896 41.218 42.059 0.093 0.000 0.901 710 L HN 0.219 nan 8.230 nan 0.000 0.433 711 A N -0.488 122.277 122.820 -0.092 0.000 1.917 711 A HA -0.311 4.009 4.320 0.000 0.000 0.219 711 A C 2.464 180.028 177.584 -0.032 0.000 1.182 711 A CA 2.220 54.241 52.037 -0.027 0.000 0.633 711 A CB -0.683 18.314 19.000 -0.006 0.000 0.819 711 A HN 0.501 nan 8.150 nan 0.000 0.448 712 K N -1.363 118.965 120.400 -0.119 0.000 2.057 712 K HA -0.181 4.139 4.320 0.000 0.000 0.207 712 K C 1.873 178.527 176.600 0.091 0.000 1.049 712 K CA 1.544 57.798 56.287 -0.054 0.000 0.931 712 K CB -0.236 32.194 32.500 -0.116 0.000 0.714 712 K HN 0.713 nan 8.250 nan 0.000 0.440 713 W N 0.452 121.778 121.300 0.044 0.000 2.381 713 W HA -0.090 4.570 4.660 0.000 0.000 0.301 713 W C 1.603 178.143 176.519 0.035 0.000 1.205 713 W CA 0.608 57.974 57.345 0.036 0.000 1.285 713 W CB -0.592 28.890 29.460 0.037 0.000 1.133 713 W HN 0.055 nan 8.180 nan 0.000 0.521 714 L N 0.573 121.949 121.223 0.254 0.000 2.818 714 L HA 0.151 4.491 4.340 0.000 0.000 0.243 714 L C 0.482 177.410 176.870 0.098 0.000 1.185 714 L CA 0.014 54.949 54.840 0.159 0.000 0.988 714 L CB -0.528 41.622 42.059 0.152 0.000 1.292 714 L HN 0.029 nan 8.230 nan 0.000 0.519 715 N N 1.615 120.367 118.700 0.087 0.000 2.525 715 N HA -0.190 4.550 4.740 0.000 0.000 0.283 715 N C -0.985 174.545 175.510 0.034 0.000 1.259 715 N CA 0.209 53.292 53.050 0.054 0.000 0.689 715 N CB -0.411 38.107 38.487 0.052 0.000 0.899 715 N HN 0.244 nan 8.380 nan 0.000 0.541 716 I N 1.536 122.119 120.570 0.021 0.000 2.607 716 I HA 0.156 4.326 4.170 0.000 0.000 0.290 716 I C 0.094 176.203 176.117 -0.014 0.000 1.129 716 I CA -0.623 60.678 61.300 0.003 0.000 1.042 716 I CB 1.889 39.891 38.000 0.003 0.000 1.242 716 I HN 0.223 nan 8.210 nan 0.000 0.421 717 E N 5.219 125.403 120.200 -0.026 0.000 2.373 717 E HA 0.376 4.727 4.350 0.000 0.000 0.267 717 E C -1.475 175.071 176.600 -0.091 0.000 1.032 717 E CA -0.378 55.997 56.400 -0.042 0.000 0.889 717 E CB 1.033 30.711 29.700 -0.038 0.000 0.984 717 E HN 0.290 nan 8.360 nan 0.000 0.425 718 L N 3.072 124.219 121.223 -0.127 0.000 2.319 718 L HA 0.450 4.790 4.340 0.000 0.000 0.267 718 L C -0.439 176.185 176.870 -0.410 0.000 1.011 718 L CA -0.302 54.352 54.840 -0.310 0.000 0.818 718 L CB 1.862 43.708 42.059 -0.356 0.000 1.316 718 L HN 0.612 nan 8.230 nan 0.000 0.432 719 E N 0.804 120.619 120.200 -0.641 0.000 2.304 719 E HA 0.516 4.866 4.350 0.000 0.000 0.277 719 E C -1.919 174.300 176.600 -0.634 0.000 0.898 719 E CA -0.464 55.643 56.400 -0.489 0.000 0.764 719 E CB 1.282 30.851 29.700 -0.217 0.000 1.216 719 E HN 0.304 nan 8.360 nan 0.000 0.419 720 F N 2.336 122.273 119.950 -0.021 0.000 2.495 720 F HA 0.452 4.979 4.527 0.000 0.000 0.327 720 F C 0.611 176.399 175.800 -0.021 0.000 1.103 720 F CA -0.477 57.509 58.000 -0.023 0.000 0.949 720 F CB 1.797 40.785 39.000 -0.021 0.000 1.142 720 F HN 0.344 nan 8.300 nan 0.000 0.457 721 Q N 0.926 120.813 119.800 0.146 0.000 3.022 721 Q HA 0.715 5.055 4.340 0.000 0.000 0.313 721 Q C 0.331 176.369 176.000 0.064 0.000 1.018 721 Q CA -0.911 54.937 55.803 0.075 0.000 0.799 721 Q CB 1.755 30.510 28.738 0.029 0.000 1.498 721 Q HN 0.863 nan 8.270 nan 0.000 0.494 722 G N 1.309 110.130 108.800 0.035 0.000 2.598 722 G HA2 -0.256 3.704 3.960 0.000 0.000 0.269 722 G HA3 -0.256 3.704 3.960 0.000 0.000 0.269 722 G C -0.450 174.461 174.900 0.019 0.000 1.289 722 G CA 0.159 45.272 45.100 0.023 0.000 0.926 722 G HN 0.735 nan 8.290 nan 0.000 0.567 723 S N -0.752 114.954 115.700 0.009 0.000 2.566 723 S HA 0.832 5.302 4.470 0.000 0.000 0.273 723 S C 0.110 174.707 174.600 -0.005 0.000 1.157 723 S CA 1.044 59.245 58.200 0.001 0.000 0.938 723 S CB 0.991 64.191 63.200 0.000 0.000 1.087 723 S HN 2.939 nan 8.310 nan 0.000 0.474 724 G N 2.084 110.877 108.800 -0.012 0.000 2.343 724 G HA2 0.096 4.056 3.960 0.000 0.000 0.465 724 G HA3 0.096 4.056 3.960 0.000 0.000 0.465 724 G C 0.472 175.358 174.900 -0.024 0.000 1.282 724 G CA 0.162 45.252 45.100 -0.016 0.000 0.996 724 G HN 1.058 nan 8.290 nan 0.000 0.521 725 S N -1.317 114.369 115.700 -0.023 0.000 2.355 725 S HA 0.191 4.661 4.470 0.000 0.000 0.222 725 S C 1.424 176.008 174.600 -0.026 0.000 1.031 725 S CA 2.540 60.724 58.200 -0.025 0.000 0.993 725 S CB -0.406 62.784 63.200 -0.017 0.000 0.859 725 S HN 1.832 nan 8.310 nan 0.000 0.453 726 T N -0.659 113.874 114.554 -0.036 0.000 2.916 726 T HA 0.668 5.018 4.350 0.000 0.000 0.292 726 T C -0.506 174.140 174.700 -0.091 0.000 1.055 726 T CA -0.870 61.203 62.100 -0.046 0.000 1.009 726 T CB 1.523 70.355 68.868 -0.060 0.000 1.118 726 T HN -0.068 nan 8.240 nan 0.000 0.497 727 V N 2.863 122.725 119.914 -0.087 0.000 2.585 727 V HA 0.125 4.245 4.120 0.000 0.000 0.296 727 V C 0.802 176.668 176.094 -0.381 0.000 1.035 727 V CA 0.152 62.368 62.300 -0.140 0.000 1.084 727 V CB 0.587 32.349 31.823 -0.102 0.000 0.953 727 V HN 0.922 nan 8.190 nan 0.000 0.483 728 Q N 3.160 122.792 119.800 -0.279 0.000 2.164 728 Q HA 0.361 4.701 4.340 0.000 0.000 0.226 728 Q C 0.152 176.154 176.000 0.004 0.000 0.813 728 Q CA 0.042 55.660 55.803 -0.309 0.000 0.978 728 Q CB 1.419 30.083 28.738 -0.124 0.000 1.149 728 Q HN 0.755 nan 8.270 nan 0.000 0.489 729 K N 1.044 121.431 120.400 -0.023 0.000 2.610 729 K HA 0.209 4.529 4.320 0.000 0.000 0.278 729 K C -1.772 174.802 176.600 -0.044 0.000 0.964 729 K CA -0.253 56.041 56.287 0.013 0.000 0.859 729 K CB 1.691 34.196 32.500 0.008 0.000 1.434 729 K HN -0.042 nan 8.250 nan 0.000 0.410 730 Q N 2.330 122.103 119.800 -0.046 0.000 2.274 730 Q HA 0.186 4.526 4.340 0.000 0.000 0.268 730 Q C -0.310 175.650 176.000 -0.065 0.000 1.015 730 Q CA -0.751 55.003 55.803 -0.082 0.000 0.775 730 Q CB 1.896 30.565 28.738 -0.115 0.000 1.256 730 Q HN 0.730 nan 8.270 nan 0.000 0.442 731 D N 1.862 122.218 120.400 -0.073 0.000 2.378 731 D HA -0.054 4.586 4.640 0.000 0.000 0.222 731 D C -0.194 176.075 176.300 -0.052 0.000 0.980 731 D CA 0.420 54.385 54.000 -0.058 0.000 0.907 731 D CB 0.400 41.162 40.800 -0.063 0.000 0.899 731 D HN 0.273 nan 8.370 nan 0.000 0.527 732 V N 0.970 120.848 119.914 -0.060 0.000 2.540 732 V HA 0.275 4.395 4.120 0.000 0.000 0.302 732 V C 0.314 176.378 176.094 -0.050 0.000 1.035 732 V CA -1.128 61.142 62.300 -0.050 0.000 0.873 732 V CB 1.799 33.592 31.823 -0.049 0.000 0.992 732 V HN 0.021 nan 8.190 nan 0.000 0.428 733 R N 3.013 123.491 120.500 -0.037 0.000 2.537 733 R HA 0.514 4.854 4.340 0.000 0.000 0.280 733 R C 0.471 176.751 176.300 -0.033 0.000 1.058 733 R CA 0.067 56.147 56.100 -0.033 0.000 1.057 733 R CB 0.707 30.992 30.300 -0.024 0.000 0.973 733 R HN 0.942 nan 8.270 nan 0.000 0.438 734 A N 3.639 126.437 122.820 -0.036 0.000 2.520 734 A HA 0.027 4.347 4.320 0.000 0.000 0.235 734 A C 0.386 177.962 177.584 -0.012 0.000 1.065 734 A CA 0.401 52.420 52.037 -0.029 0.000 0.764 734 A CB 0.082 19.065 19.000 -0.028 0.000 1.002 734 A HN 1.108 nan 8.150 nan 0.000 0.502 735 N N -1.273 117.427 118.700 -0.001 0.000 2.984 735 N HA -0.139 4.601 4.740 0.000 0.000 0.227 735 N C -0.178 175.334 175.510 0.005 0.000 0.903 735 N CA 1.464 54.518 53.050 0.007 0.000 0.995 735 N CB -1.705 36.785 38.487 0.005 0.000 1.065 735 N HN 0.801 nan 8.380 nan 0.000 0.585 736 T N 1.338 115.891 114.554 -0.000 0.000 2.870 736 T HA 0.459 4.809 4.350 0.000 0.000 0.300 736 T C 0.888 175.591 174.700 0.006 0.000 0.989 736 T CA 0.190 62.290 62.100 -0.000 0.000 1.139 736 T CB 1.478 70.342 68.868 -0.007 0.000 0.920 736 T HN 0.376 nan 8.240 nan 0.000 0.537 737 A N 3.192 126.016 122.820 0.008 0.000 2.584 737 A HA 0.148 4.468 4.320 0.000 0.000 0.239 737 A C 1.233 178.825 177.584 0.012 0.000 1.043 737 A CA -0.128 51.916 52.037 0.012 0.000 0.756 737 A CB -0.352 18.654 19.000 0.010 0.000 0.963 737 A HN 1.043 nan 8.150 nan 0.000 0.511 738 I N 1.350 121.931 120.570 0.019 0.000 3.645 738 I HA -0.007 4.163 4.170 0.000 0.000 0.300 738 I C 2.188 178.317 176.117 0.020 0.000 1.260 738 I CA 0.262 61.574 61.300 0.021 0.000 1.365 738 I CB -0.104 37.917 38.000 0.034 0.000 1.077 738 I HN 0.936 nan 8.210 nan 0.000 0.439 739 K N 0.749 121.160 120.400 0.019 0.000 2.207 739 K HA -0.268 4.052 4.320 0.000 0.000 0.208 739 K C 0.422 177.031 176.600 0.014 0.000 1.046 739 K CA 2.017 58.314 56.287 0.017 0.000 0.929 739 K CB 0.005 32.514 32.500 0.014 0.000 0.720 739 K HN 0.369 nan 8.250 nan 0.000 0.463 740 D N -0.221 120.185 120.400 0.011 0.000 2.469 740 D HA 0.107 4.748 4.640 0.000 0.000 0.213 740 D C 0.318 176.620 176.300 0.004 0.000 1.135 740 D CA -0.212 53.792 54.000 0.007 0.000 0.834 740 D CB 0.415 41.217 40.800 0.004 0.000 1.009 740 D HN 0.034 nan 8.370 nan 0.000 0.507 741 I N 0.898 121.471 120.570 0.005 0.000 2.938 741 I HA 0.044 4.214 4.170 0.000 0.000 0.285 741 I C 1.480 177.596 176.117 -0.001 0.000 1.182 741 I CA 0.662 61.962 61.300 -0.001 0.000 1.388 741 I CB 1.081 39.080 38.000 -0.001 0.000 1.390 741 I HN -0.119 nan 8.210 nan 0.000 0.600 742 K N 1.805 122.199 120.400 -0.009 0.000 2.735 742 K HA 0.196 4.516 4.320 0.000 0.000 0.197 742 K C 0.375 176.961 176.600 -0.022 0.000 1.468 742 K CA -0.073 56.208 56.287 -0.011 0.000 1.109 742 K CB 0.987 33.481 32.500 -0.010 0.000 1.732 742 K HN 0.504 nan 8.250 nan 0.000 0.541 743 K N 0.832 121.212 120.400 -0.034 0.000 2.340 743 K HA 0.554 4.874 4.320 0.000 0.000 0.244 743 K C -1.450 175.108 176.600 -0.070 0.000 0.973 743 K CA -0.703 55.552 56.287 -0.053 0.000 0.828 743 K CB 1.668 34.136 32.500 -0.054 0.000 1.226 743 K HN 0.053 nan 8.250 nan 0.000 0.437 744 I N 1.182 121.690 120.570 -0.103 0.000 2.722 744 I HA 0.188 4.358 4.170 0.000 0.000 0.292 744 I C -1.202 174.804 176.117 -0.185 0.000 1.267 744 I CA -0.538 60.687 61.300 -0.126 0.000 1.036 744 I CB 2.707 40.634 38.000 -0.122 0.000 1.281 744 I HN 0.521 nan 8.210 nan 0.000 0.423 745 T N 6.593 121.046 114.554 -0.169 0.000 2.824 745 T HA 0.717 5.067 4.350 0.000 0.000 0.282 745 T C -0.649 173.946 174.700 -0.176 0.000 0.993 745 T CA -0.545 61.436 62.100 -0.197 0.000 0.967 745 T CB 1.234 70.021 68.868 -0.134 0.000 0.960 745 T HN 0.245 nan 8.240 nan 0.000 0.441 746 L N 2.466 123.561 121.223 -0.214 0.000 2.410 746 L HA 0.569 4.909 4.340 0.000 0.000 0.270 746 L C 0.204 177.055 176.870 -0.031 0.000 0.983 746 L CA -1.000 53.767 54.840 -0.123 0.000 0.822 746 L CB 2.211 44.200 42.059 -0.116 0.000 1.285 746 L HN 0.548 nan 8.230 nan 0.000 0.409 747 T N 2.580 117.125 114.554 -0.016 0.000 2.918 747 T HA 0.596 4.946 4.350 0.000 0.000 0.283 747 T C 0.086 174.797 174.700 0.017 0.000 1.001 747 T CA -0.475 61.631 62.100 0.010 0.000 1.041 747 T CB 1.471 70.338 68.868 -0.003 0.000 1.028 747 T HN 0.271 nan 8.240 nan 0.000 0.511 748 L N 0.721 121.959 121.223 0.026 0.000 2.387 748 L HA 0.803 5.143 4.340 0.000 0.000 0.266 748 L C 0.699 177.557 176.870 -0.021 0.000 1.059 748 L CA -0.647 54.196 54.840 0.005 0.000 0.801 748 L CB 1.417 43.485 42.059 0.016 0.000 1.223 748 L HN 0.823 nan 8.230 nan 0.000 0.456 749 G N -0.376 108.402 108.800 -0.037 0.000 2.742 749 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 749 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 749 G C -1.846 173.039 174.900 -0.025 0.000 1.436 749 G CA -0.390 44.691 45.100 -0.031 0.000 0.928 749 G HN 0.681 nan 8.290 nan 0.000 0.520 750 D N 0.000 120.395 120.400 -0.009 0.000 6.856 750 D HA 0.000 4.640 4.640 0.000 0.000 0.175 750 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 750 D CB 0.000 40.801 40.800 0.002 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683